N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C21H18ClF3N2O — CID 59807625

IUPACN-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1Cl
InChIInChI=1S/C21H18ClF3N2O/c1-12-8-9-15(11-18(12)22)26-20(28)16-10-13(2)27(14(16)3)19-7-5-4-6-17(19)21(23,24)25/h4-11H,1-3H3,(H,26,28)
InChIKeyRDXKMXCUFPHPPU-UHFFFAOYSA-N
MW406.84 g/mol
LogP6.33
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807625) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807625
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC NameN-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1Cl
InChIInChI=1S/C21H18ClF3N2O/c1-12-8-9-15(11-18(12)22)26-20(28)16-10-13(2)27(14(16)3)19-7-5-4-6-17(19)21(23,24)25/h4-11H,1-3H3,(H,26,28)
InChIKeyRDXKMXCUFPHPPU-UHFFFAOYSA-N
XLogP6.33
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807625) is N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is RDXKMXCUFPHPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c1-12-8-9-15(11-18(12)22)26-20(28)16-10-13(2)27(14(16)3)19-7-5-4-6-17(19)21(23,24)25/h4-11H,1-3H3,(H,26,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 406.84 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).